2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol

C14H14N2O3S — CID 103182105

IUPAC2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol
SMILESCc1cnc(CSc2ccccc2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c1-9-7-15-11(10(2)14(9)16(18)19)8-20-13-6-4-3-5-12(13)17/h3-7,17H,8H2,1-2H3
InChIKeyAKSFGBOUBWVPIE-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.60
Rot. Bonds4

About 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol

2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol (PubChem CID 103182105) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol
PubChem CID103182105
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol
SMILESCc1cnc(CSc2ccccc2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c1-9-7-15-11(10(2)14(9)16(18)19)8-20-13-6-4-3-5-12(13)17/h3-7,17H,8H2,1-2H3
InChIKeyAKSFGBOUBWVPIE-UHFFFAOYSA-N
XLogP3.60
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol?
The IUPAC name of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol (CID 103182105) is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol is Cc1cnc(CSc2ccccc2O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol?
The InChIKey is AKSFGBOUBWVPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9-7-15-11(10(2)14(9)16(18)19)8-20-13-6-4-3-5-12(13)17/h3-7,17H,8H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol?
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol has a molecular weight of 290.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol is sourced from PubChem (CID 103182105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).